1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C18H22ClF3N2O4 — CID 155855725

IUPAC1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC2CN(Cc3ccccc3Cl)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21ClN2O2.C2HF3O2/c1-21-7-6-16(20)19-10-13-9-18(15(13)11-19)8-12-4-2-3-5-14(12)17;3-2(4,5)1(6)7/h2-5,13,15H,6-11H2,1H3;(H,6,7)
InChIKeyLPVNXSYMBNVBLG-UHFFFAOYSA-N
MW422.83 g/mol
LogP2.65
Rot. Bonds5

About 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155855725) has the molecular formula C18H22ClF3N2O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155855725
Molecular FormulaC18H22ClF3N2O4
Molecular Weight422.83 g/mol
Exact Mass422.12
IUPAC Name1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC2CN(Cc3ccccc3Cl)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21ClN2O2.C2HF3O2/c1-21-7-6-16(20)19-10-13-9-18(15(13)11-19)8-12-4-2-3-5-14(12)17;3-2(4,5)1(6)7/h2-5,13,15H,6-11H2,1H3;(H,6,7)
InChIKeyLPVNXSYMBNVBLG-UHFFFAOYSA-N
XLogP2.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[6-[(4-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one
CID 131640803
3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 131638522
6-[(2-methylphenyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
CID 131654480
1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxypropan-1-one
CID 106671129
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
2-methyl-1-[6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one
CID 134076362
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 134071370
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
CID 70753353

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 155855725) is 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CC2CN(Cc3ccccc3Cl)C2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LPVNXSYMBNVBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2.C2HF3O2/c1-21-7-6-16(20)19-10-13-9-18(15(13)11-19)8-12-4-2-3-5-14(12)17;3-2(4,5)1(6)7/h2-5,13,15H,6-11H2,1H3;(H,6,7).
What are the key properties of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.83 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).